2-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 658841
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC2(C(=O)NCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2S/c1-21-11-16(14-5-2-3-6-15(14)21)25-12-17(23)22-10-8-19(13-22)7-4-9-20-18(19)24/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: JTDAXRQVIPFMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.87
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 1.25

JChem

• Molar Refractivity: 100.3641 cm^3
• Polarizability: 39.716476 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.281397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4591929
• LogD (pH = 7.4): 1.4591929
• Log P: 1.4591929